N-dependence problem of local hardness parameter.
The broader applicability of local hardness, [eta(r)] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its 1/N (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating eta(r) by using rho(r) (the electron density) or Nf(r) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.
Saha
Soumen
S
Department of Chemistry, Birla Institute of Technology and Science, Pilani, 330 331, Rajasthan, India.
Roy
Ram Kinkar
RK
D000447:Aldehydes / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D007659:Ketones / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory
D000447:Aldehydes; D007659:Ketones